PubChemLite - Physalin e (C28H32O11)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(=O)C(O5)(C7C(CCC6(C(=O)O4)O)C8(C(=O)C=CCC8(CC7O)O)C)OCC2C(=O)O3)C

InChI

InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3

InChIKey

YFLAVJCREXGADP-UHFFFAOYSA-N

Compound name

5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	545.20174	250.7
[M+Na]+	567.18368	254.7
[M+NH4]+	562.22828	251.0
[M+K]+	583.15762	258.0
[M-H]-	543.18718	251.7
[M+Na-2H]-	565.16913	243.8
[M]+	544.19391	243.8
[M]-	544.19501	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.20174

250.7

[M+Na]+

567.18368

254.7

[M+NH4]+

562.22828

251.0

[M+K]+

583.15762

258.0

[M-H]-

543.18718

251.7

[M+Na-2H]-

565.16913

243.8

[M]+

544.19391

243.8

[M]-

544.19501

247.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Physalin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe